2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate

C166H318O31 — CID 160792134

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (PubChem CID 160792134) has the molecular formula C166H318O31 and a molecular weight of 2810.34 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
• PubChem CID: 160792134
• Molecular Formula: C166H318O31
• Molecular Weight: 2810.34 g/mol
• Exact Mass: 2808.33
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C1CC2CCC1C2.CCC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2
• InChI: InChI=1S/C19H32O2.2C16H26O4.C16H26O3.C16H28O2.C16H30O2.2C14H20O4.C13H18O4.C6H12O2.20CH4/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;2*1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-6-15(2,3)14(17)18-16(4,5)13-10-11-7-8-12(13)9-11;1-7-15(3,4)14(17)18-16(5,6)13-10-8-12(2)9-11-13;2*1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10;1-4-6(2,3)5(7)8;;;;;;;;;;;;;;;;;;;;/h13-15H,6-12H2,1-5H3;2*11,18-19H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;11-13H,6-10H2,1-5H3;12-13H,7-11H2,1-6H3;2*7-11H,4-6H2,1-3H3;6-11H,3-5H2,1-2H3;4H2,1-3H3,(H,7,8);20*1H4
• InChIKey: SBYTUAOMIJTKIZ-UHFFFAOYSA-N
• XLogP: 40.68
• TPSA: 454.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2810.34
LogP ≤ 5	40.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (CID 160792134) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C1CC2CCC1C2.CCC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

The InChIKey is SBYTUAOMIJTKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.2C16H26O4.C16H26O3.C16H28O2.C16H30O2.2C14H20O4.C13H18O4.C6H12O2.20CH4/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;2*1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-6-15(2,3)14(17)18-16(4,5)13-10-11-7-8-12(13)9-11;1-7-15(3,4)14(17)18-16(5,6)13-10-8-12(2)9-11-13;2*1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10;1-4-6(2,3)5(7)8;;;;;;;;;;;;;;;;;;;;/h13-15H,6-12H2,1-5H3;2*11,18-19H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;11-13H,6-10H2,1-5H3;12-13H,7-11H2,1-6H3;2*7-11H,4-6H2,1-3H3;6-11H,3-5H2,1-2H3;4H2,1-3H3,(H,7,8);20*1H4.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate has a molecular weight of 2810.34 g/mol, XLogP of 40.68, 32 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is sourced from PubChem (CID 160792134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).